[2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine

C54H33N5 — CID 138752453

IUPAC[2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine
SMILES[H]/N=C(/c1ccccc1/C(=N/[H])c1ccc2c(c1)c1ccccc1n2-c1ccccc1)n1c2cc3ccccc3cc2c2c3c4ccccc4n4c5ccccc5c(cc21)c34
InChIInChI=1S/C54H33N5/c55-52(34-26-27-47-41(29-34)36-18-8-11-23-44(36)57(47)35-16-2-1-3-17-35)38-20-6-7-21-39(38)54(56)59-48-30-33-15-5-4-14-32(33)28-43(48)50-49(59)31-42-37-19-9-12-24-45(37)58-46-25-13-10-22-40(46)51(50)53(42)58/h1-31,55-56H/b55-52+,56-54-
InChIKeyBNKXGTOXXNWSJW-BPIXLGEISA-N
MW751.89 g/mol
LogP13.48
Rot. Bonds4

About [2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine

[2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine (PubChem CID 138752453) has the molecular formula C54H33N5 and a molecular weight of 751.89 g/mol. Its IUPAC name is [2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine.

Molecular Properties

Compound Name[2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine
PubChem CID138752453
Molecular FormulaC54H33N5
Molecular Weight751.89 g/mol
Exact Mass751.27
IUPAC Name[2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine
SMILES[H]/N=C(/c1ccccc1/C(=N/[H])c1ccc2c(c1)c1ccccc1n2-c1ccccc1)n1c2cc3ccccc3cc2c2c3c4ccccc4n4c5ccccc5c(cc21)c34
InChIInChI=1S/C54H33N5/c55-52(34-26-27-47-41(29-34)36-18-8-11-23-44(36)57(47)35-16-2-1-3-17-35)38-20-6-7-21-39(38)54(56)59-48-30-33-15-5-4-14-32(33)28-43(48)50-49(59)31-42-37-19-9-12-24-45(37)58-46-25-13-10-22-40(46)51(50)53(42)58/h1-31,55-56H/b55-52+,56-54-
InChIKeyBNKXGTOXXNWSJW-BPIXLGEISA-N
XLogP13.48
TPSA61.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 513.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzo[c]carbazol-7-yl-[2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene-9-carboximidoyl)phenyl]methanimine
CID 138752409
2-(9-phenylcarbazole-3-carboximidoyl)aniline
CID 89095733
benzo[c]carbazol-7-yl-[2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)phenyl]methanimine
CID 134403605
N-methyl-2-(9-phenylcarbazole-3-carboximidoyl)aniline
CID 144645655
7-(9-phenylcarbazol-3-yl)-5,24-diazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.013,18.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12(40),13,15,17,19,21,25,27,29,31,33,35,37-nonadecaene
CID 169056573
16-(9-phenylcarbazol-3-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 153449380
7-(9-phenylcarbazol-3-yl)-5,20-diazadecacyclo[18.14.1.15,12.02,19.04,17.06,11.021,26.027,35.028,33.016,36]hexatriaconta-1(34),2(19),3,6(11),7,9,12(36),13,15,17,21,23,25,27(35),28,30,32-heptadecaene
CID 169056505
9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
CID 130259806
2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene-17-carboximidoyl)aniline
CID 134404127
14-phenyl-14,23-diazanonacyclo[21.10.1.02,22.03,15.04,13.06,11.016,21.024,29.030,34]tetratriaconta-1(33),2(22),3(15),4,6,8,10,12,16,18,20,24,26,28,30(34),31-hexadecaene
CID 163608831
9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene
CID 169055845
9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
CID 130258979

Frequently Asked Questions

What is the IUPAC name of [2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine?
The IUPAC name of [2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine (CID 138752453) is [2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine.
What is the SMILES notation for [2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine?
The canonical SMILES for [2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine is [H]/N=C(/c1ccccc1/C(=N/[H])c1ccc2c(c1)c1ccccc1n2-c1ccccc1)n1c2cc3ccccc3cc2c2c3c4ccccc4n4c5ccccc5c(cc21)c34.
What is the InChIKey of [2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine?
The InChIKey is BNKXGTOXXNWSJW-BPIXLGEISA-N. The full InChI is InChI=1S/C54H33N5/c55-52(34-26-27-47-41(29-34)36-18-8-11-23-44(36)57(47)35-16-2-1-3-17-35)38-20-6-7-21-39(38)54(56)59-48-30-33-15-5-4-14-32(33)28-43(48)50-49(59)31-42-37-19-9-12-24-45(37)58-46-25-13-10-22-40(46)51(50)53(42)58/h1-31,55-56H/b55-52+,56-54-.
What are the key properties of [2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine?
[2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine has a molecular weight of 751.89 g/mol, XLogP of 13.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene-13-carboximidoyl)phenyl]-(9-phenylcarbazol-3-yl)methanimine is sourced from PubChem (CID 138752453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).